element(s): ['O', 'Si'] AFLOW prototype label: A2B_oC108_63_acd2fg2h_cfgh Parameter names: ['a', 'b/a', 'c/a', 'y2', 'y3', 'y5', 'z5', 'y6', 'z6', 'y7', 'z7', 'x8', 'y8', 'x9', 'y9', 'x10', 'y10', 'z10', 'x11', 'y11', 'z11', 'x12', 'y12', 'z12'] model type (only 'standard' supported at this time): standard number of parameter sets: 1 Parameter values for parameter set 0: ['7.5665', '2.5181788', '1.866768', '0.26200049', '0.86030297', '0.65544236', '0.46365388', '0.91053845', '0.34461499', '0.92039629', '0.46057213', '0.17435447', '0.80899331', '0.29342561', '0.73743129', '0.25168176', '0.68617247', '0.33880011', '0.32207365', '0.61503488', '0.49711501', '0.20572012', '0.6763121', '0.44978242'] model name: LJ_ElliottAkerson_2015_Universal__MO_959249795837_003 ==== Building ASE atoms object with: ==== representative atom symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si'] representative atom coordinates = [[0. 0. 0. ] [0. 0.26200049 0.25 ] [0.25 0.25 0. ] [0. 0.65544236 0.46365388] [0. 0.91053845 0.34461499] [0.67435447 0.30899331 0.25 ] [0.75168176 0.18617247 0.33880011] [0.82207365 0.11503488 0.49711501] [0. 0.86030297 0.25 ] [0. 0.92039629 0.46057213] [0.79342561 0.23743129 0.25 ] [0.70572012 0.1763121 0.44978242]] spacegroup = 63 cell = [[7.5665, 0, 0], [0, 19.0538, 0], [0, 0, 14.1249]] ========================================= Step Time Energy fmax BFGS: 0 01:39:28 -429.695856 24.737308 BFGS: 1 01:39:28 -466.766849 21.085050 BFGS: 2 01:39:29 -503.534998 19.264315 BFGS: 3 01:39:29 -539.210832 17.413038 BFGS: 4 01:39:29 -576.431692 14.972334 BFGS: 5 01:39:30 -609.030924 14.109404 BFGS: 6 01:39:30 -637.174717 12.037435 BFGS: 7 01:39:30 -659.480941 10.864661 BFGS: 8 01:39:30 -675.366704 8.022254 BFGS: 9 01:39:30 -689.648401 7.571133 BFGS: 10 01:39:30 -699.641456 5.365315 BFGS: 11 01:39:30 -706.255281 3.816491 BFGS: 12 01:39:30 -710.876011 3.285490 BFGS: 13 01:39:30 -713.809017 3.627048 BFGS: 14 01:39:30 -716.182361 4.249677 BFGS: 15 01:39:31 -718.567642 4.816383 BFGS: 16 01:39:31 -722.283194 5.635725 BFGS: 17 01:39:31 -727.609530 6.768519 BFGS: 18 01:39:31 -734.133026 6.650397 BFGS: 19 01:39:31 -739.173176 5.497054 BFGS: 20 01:39:31 -741.315705 5.418369 BFGS: 21 01:39:31 -743.666377 4.925329 BFGS: 22 01:39:31 -745.732593 5.182758 BFGS: 23 01:39:31 -747.747799 4.826754 BFGS: 24 01:39:32 -749.593955 4.664404 BFGS: 25 01:39:32 -751.323339 4.392684 BFGS: 26 01:39:32 -752.937878 4.172070 BFGS: 27 01:39:32 -754.467228 4.174669 BFGS: 28 01:39:32 -755.924661 4.189540 BFGS: 29 01:39:33 -757.329593 4.209835 BFGS: 30 01:39:33 -758.675293 4.235697 BFGS: 31 01:39:34 -759.962346 4.266318 BFGS: 32 01:39:35 -761.207157 4.300893 BFGS: 33 01:39:35 -762.424423 4.339234 BFGS: 34 01:39:36 -763.626404 4.381270 BFGS: 35 01:39:37 -764.820539 4.426670 BFGS: 36 01:39:38 -766.013075 4.476908 BFGS: 37 01:39:38 -767.208732 4.531356 BFGS: 38 01:39:39 -768.404994 4.589930 BFGS: 39 01:39:40 -769.609203 4.647027 BFGS: 40 01:39:41 -770.829659 4.695825 BFGS: 41 01:39:42 -772.076164 4.745407 BFGS: 42 01:39:42 -773.355411 4.794013 BFGS: 43 01:39:42 -774.678305 4.845232 BFGS: 44 01:39:43 -776.058049 4.890832 BFGS: 45 01:39:44 -777.506810 4.939706 BFGS: 46 01:39:44 -779.037746 4.986414 BFGS: 47 01:39:45 -780.656748 5.029683 BFGS: 48 01:39:45 -782.378005 5.075229 BFGS: 49 01:39:46 -784.198284 5.120049 BFGS: 50 01:39:46 -786.122011 5.158758 BFGS: 51 01:39:47 -788.144051 5.197639 BFGS: 52 01:39:47 -790.261145 5.226530 BFGS: 53 01:39:47 -792.461664 5.256903 BFGS: 54 01:39:48 -794.733409 5.271443 BFGS: 55 01:39:48 -797.077606 5.288374 BFGS: 56 01:39:49 -799.488106 5.286420 BFGS: 57 01:39:49 -801.998426 5.312625 BFGS: 58 01:39:50 -804.134635 5.461035 BFGS: 59 01:39:50 -806.928356 5.447780 BFGS: 60 01:39:51 -809.706272 5.446035 BFGS: 61 01:39:51 -812.128816 8.885335 BFGS: 62 01:39:52 -815.468346 8.270304 BFGS: 63 01:39:52 -818.888519 8.237000 BFGS: 64 01:39:53 -822.626960 7.934591 BFGS: 65 01:39:54 -826.618534 7.706228 BFGS: 66 01:39:54 -830.950261 7.400642 BFGS: 67 01:39:54 -835.660556 7.110269 BFGS: 68 01:39:54 -840.851462 6.755222 BFGS: 69 01:39:54 -846.657457 6.411483 BFGS: 70 01:39:54 -853.299193 6.000815 BFGS: 71 01:39:54 -860.912535 5.720033 BFGS: 72 01:39:55 -869.401782 5.881176 BFGS: 73 01:39:55 -878.451194 6.568740 BFGS: 74 01:39:55 -888.179178 7.568176 BFGS: 75 01:39:55 -898.615983 8.446121 BFGS: 76 01:39:56 -909.665519 8.902968 BFGS: 77 01:39:56 -921.056755 8.432408 BFGS: 78 01:39:56 -932.250542 6.878442 BFGS: 79 01:39:56 -941.258749 7.327485 BFGS: 80 01:39:57 -947.388375 7.514591 BFGS: 81 01:39:59 -951.878057 7.552599 BFGS: 82 01:40:00 -956.010934 7.535543 BFGS: 83 01:40:02 -959.995795 7.498865 BFGS: 84 01:40:03 -964.026572 7.521393 BFGS: 85 01:40:03 -968.056511 8.141090 BFGS: 86 01:40:04 -972.048646 8.747160 BFGS: 87 01:40:04 -976.030333 9.351041 BFGS: 88 01:40:05 -980.007604 9.943220 BFGS: 89 01:40:06 -984.024137 10.544082 BFGS: 90 01:40:06 -988.093060 11.131675 BFGS: 91 01:40:07 -992.307706 11.751785 BFGS: 92 01:40:08 -996.665909 12.345869 BFGS: 93 01:40:08 -1001.450346 13.060570 BFGS: 94 01:40:09 -1006.435126 13.463667 BFGS: 95 01:40:09 -1011.274669 13.632355 BFGS: 96 01:40:10 -1017.006383 13.849385 BFGS: 97 01:40:11 -1024.476846 14.378116 BFGS: 98 01:40:11 -1033.700369 14.693195 BFGS: 99 01:40:12 -1043.306414 15.666543 BFGS: 100 01:40:12 -1053.422476 14.606688 BFGS: 101 01:40:12 -1062.837645 21.078277 BFGS: 102 01:40:13 -1075.686656 19.462577 BFGS: 103 01:40:13 -1088.773320 18.823969 BFGS: 104 01:40:14 -1103.443320 18.137091 BFGS: 105 01:40:14 -1119.409036 17.517859 BFGS: 106 01:40:15 -1138.083685 17.231050 BFGS: 107 01:40:15 -1159.948423 16.563624 BFGS: 108 01:40:16 -1181.807737 16.209816 BFGS: 109 01:40:17 -1202.408695 15.377830 BFGS: 110 01:40:17 -1218.868454 14.368784 BFGS: 111 01:40:18 -1231.542186 15.506542 BFGS: 112 01:40:18 -1240.948249 19.222769 BFGS: 113 01:40:19 -1249.694064 20.460638 BFGS: 114 01:40:20 -1258.246164 21.014597 BFGS: 115 01:40:21 -1266.693515 20.600397 BFGS: 116 01:40:22 -1275.411982 19.816577 BFGS: 117 01:40:22 -1284.216319 18.478996 BFGS: 118 01:40:23 -1293.310764 17.131133 BFGS: 119 01:40:23 -1301.898009 15.925739 BFGS: 120 01:40:23 -1310.090691 14.924687 BFGS: 121 01:40:24 -1318.463911 14.918076 BFGS: 122 01:40:24 -1326.926485 16.161235 BFGS: 123 01:40:24 -1335.712383 17.645046 BFGS: 124 01:40:25 -1342.475435 18.791474 BFGS: 125 01:40:25 -1348.663131 19.596827 BFGS: 126 01:40:25 -1353.672025 20.101832 BFGS: 127 01:40:26 -1358.087074 20.400158 BFGS: 128 01:40:26 -1362.168538 20.534863 BFGS: 129 01:40:27 -1366.084698 20.513276 BFGS: 130 01:40:27 -1369.960932 20.320395 BFGS: 131 01:40:28 -1373.889838 19.915812 BFGS: 132 01:40:28 -1377.983667 19.225120 BFGS: 133 01:40:29 -1382.412277 18.077245 BFGS: 134 01:40:29 -1387.451177 16.036809 BFGS: 135 01:40:30 -1393.527221 12.040692 BFGS: 136 01:40:30 -1400.460411 11.002239 BFGS: 137 01:40:31 -1407.285189 10.083606 BFGS: 138 01:40:31 -1413.565791 9.049793 BFGS: 139 01:40:32 -1419.439983 7.642053 BFGS: 140 01:40:32 -1424.986380 6.235859 BFGS: 141 01:40:33 -1429.607602 5.796119 BFGS: 142 01:40:33 -1433.163104 6.367987 BFGS: 143 01:40:34 -1436.349318 6.633272 BFGS: 144 01:40:35 -1439.507318 6.913375 BFGS: 145 01:40:36 -1442.622110 7.093792 BFGS: 146 01:40:36 -1445.594947 7.091234 BFGS: 147 01:40:37 -1448.174393 7.077431 BFGS: 148 01:40:37 -1449.785732 7.088197 BFGS: 149 01:40:38 -1451.209954 7.166206 BFGS: 150 01:40:39 -1452.541089 7.164722 BFGS: 151 01:40:39 -1453.828114 7.178536 BFGS: 152 01:40:40 -1455.029671 7.107353 BFGS: 153 01:40:41 -1456.154877 7.050269 BFGS: 154 01:40:42 -1457.157591 6.929942 BFGS: 155 01:40:43 -1458.050425 6.826607 BFGS: 156 01:40:44 -1458.828421 6.685921 BFGS: 157 01:40:44 -1459.531523 6.555416 BFGS: 158 01:40:45 -1460.170521 6.396699 BFGS: 159 01:40:45 -1460.767494 6.248640 BFGS: 160 01:40:46 -1461.321957 6.087489 BFGS: 161 01:40:47 -1461.847093 5.943777 BFGS: 162 01:40:47 -1462.342504 5.798777 BFGS: 163 01:40:48 -1462.818890 5.673648 BFGS: 164 01:40:48 -1463.276587 5.551642 BFGS: 165 01:40:49 -1463.723758 5.447628 BFGS: 166 01:40:49 -1464.159809 5.346990 BFGS: 167 01:40:50 -1464.590591 5.264421 BFGS: 168 01:40:50 -1465.014731 5.179711 BFGS: 169 01:40:51 -1465.436020 5.109432 BFGS: 170 01:40:51 -1465.852729 5.042790 BFGS: 171 01:40:51 -1466.267716 4.985241 BFGS: 172 01:40:52 -1466.678940 4.929359 BFGS: 173 01:40:53 -1467.088828 4.881913 BFGS: 174 01:40:53 -1467.495534 4.836531 BFGS: 175 01:40:53 -1467.900703 4.797872 BFGS: 176 01:40:54 -1468.302701 4.761212 BFGS: 177 01:40:54 -1468.702727 4.730076 BFGS: 178 01:40:55 -1469.099279 4.700787 BFGS: 179 01:40:55 -1469.493356 4.676198 BFGS: 180 01:40:55 -1469.883122 4.653219 BFGS: 181 01:40:56 -1470.269557 4.633930 BFGS: 182 01:40:57 -1470.651823 4.621367 BFGS: 183 01:40:57 -1471.029346 4.606083 BFGS: 184 01:40:58 -1471.401792 4.593312 BFGS: 185 01:40:58 -1471.769205 4.582830 BFGS: 186 01:40:58 -1472.130502 4.574207 BFGS: 187 01:40:58 -1472.485806 4.567969 BFGS: 188 01:40:58 -1472.834031 4.563322 BFGS: 189 01:40:59 -1473.175345 4.560970 BFGS: 190 01:40:59 -1473.508812 4.560629 BFGS: 191 01:40:59 -1473.834477 4.561645 BFGS: 192 01:41:00 -1474.151698 4.564204 BFGS: 193 01:41:01 -1474.460947 4.568756 BFGS: 194 01:41:01 -1474.761567 4.574412 BFGS: 195 01:41:02 -1475.054443 4.582062 BFGS: 196 01:41:03 -1475.339153 4.590569 BFGS: 197 01:41:03 -1475.616954 4.600904 BFGS: 198 01:41:04 -1475.887626 4.611773 BFGS: 199 01:41:04 -1476.152730 4.624216 BFGS: 200 01:41:05 -1476.412169 4.639478 BFGS: 201 01:41:05 -1476.667523 4.653311 BFGS: 202 01:41:06 -1476.918730 4.666825 BFGS: 203 01:41:06 -1477.167601 4.681390 BFGS: 204 01:41:07 -1477.413820 4.695450 BFGS: 205 01:41:07 -1477.659114 4.710394 BFGS: 206 01:41:08 -1477.903035 4.724742 BFGS: 207 01:41:08 -1478.147141 4.739883 BFGS: 208 01:41:09 -1478.390896 4.754473 BFGS: 209 01:41:09 -1478.635648 4.769827 BFGS: 210 01:41:09 -1478.880860 4.787146 BFGS: 211 01:41:10 -1479.127595 4.802833 BFGS: 212 01:41:10 -1479.375326 4.818296 BFGS: 213 01:41:11 -1479.624977 4.834555 BFGS: 214 01:41:11 -1479.876067 4.850777 BFGS: 215 01:41:12 -1480.129363 4.867836 BFGS: 216 01:41:12 -1480.384218 4.885040 BFGS: 217 01:41:12 -1480.641491 4.903185 BFGS: 218 01:41:13 -1480.900770 4.921556 BFGS: 219 01:41:13 -1481.162601 4.940923 BFGS: 220 01:41:14 -1481.426629 4.960696 BFGS: 221 01:41:14 -1481.693288 4.981446 BFGS: 222 01:41:15 -1481.961894 5.003241 BFGS: 223 01:41:15 -1482.232959 5.025344 BFGS: 224 01:41:15 -1482.506638 5.049371 BFGS: 225 01:41:16 -1482.782687 5.072835 BFGS: 226 01:41:16 -1483.061383 5.097598 BFGS: 227 01:41:17 -1483.342730 5.122972 BFGS: 228 01:41:17 -1483.626642 5.149269 BFGS: 229 01:41:18 -1483.913194 5.176476 BFGS: 230 01:41:18 -1484.202281 5.204568 BFGS: 231 01:41:19 -1484.493952 5.233611 BFGS: 232 01:41:19 -1484.788111 5.263541 BFGS: 233 01:41:20 -1485.084773 5.294417 BFGS: 234 01:41:20 -1485.383852 5.326180 BFGS: 235 01:41:21 -1485.685336 5.358873 BFGS: 236 01:41:21 -1485.989141 5.392445 BFGS: 237 01:41:22 -1486.294731 5.426863 BFGS: 238 01:41:22 -1486.599149 5.461754 BFGS: 239 01:41:23 -1486.902362 5.497111 BFGS: 240 01:41:23 -1487.204348 5.534948 BFGS: 241 01:41:24 -1487.504898 5.571198 BFGS: 242 01:41:24 -1487.803689 5.607412 BFGS: 243 01:41:24 -1488.101165 5.644189 BFGS: 244 01:41:25 -1488.397005 5.681123 BFGS: 245 01:41:25 -1488.691366 5.718420 BFGS: 246 01:41:26 -1488.984051 5.755867 BFGS: 247 01:41:26 -1489.275123 5.793549 BFGS: 248 01:41:27 -1489.564463 5.831334 BFGS: 249 01:41:27 -1489.852092 5.869249 BFGS: 250 01:41:28 -1490.137944 5.907204 BFGS: 251 01:41:28 -1490.422025 5.945194 BFGS: 252 01:41:28 -1490.704304 5.983152 BFGS: 253 01:41:29 -1490.984794 6.021057 BFGS: 254 01:41:29 -1491.263495 6.058852 BFGS: 255 01:41:30 -1491.540439 6.096509 BFGS: 256 01:41:30 -1491.815657 6.133977 BFGS: 257 01:41:31 -1492.089209 6.171222 BFGS: 258 01:41:32 -1492.361168 6.208201 BFGS: 259 01:41:32 -1492.631674 6.247198 BFGS: 260 01:41:33 -1492.900372 6.282967 BFGS: 261 01:41:33 -1493.167772 6.319020 BFGS: 262 01:41:35 -1493.434212 6.354373 BFGS: 263 01:41:35 -1493.699861 6.389460 BFGS: 264 01:41:36 -1493.965052 6.423953 BFGS: 265 01:41:37 -1494.230121 6.458014 BFGS: 266 01:41:38 -1494.495490 6.491481 BFGS: 267 01:41:39 -1494.761796 6.526035 BFGS: 268 01:41:39 -1495.028717 6.558242 BFGS: 269 01:41:40 -1495.297312 6.589994 BFGS: 270 01:41:40 -1495.568618 6.621235 BFGS: 271 01:41:41 -1495.842554 6.651650 BFGS: 272 01:41:42 -1496.120867 6.682386 BFGS: 273 01:41:43 -1496.403766 6.711104 BFGS: 274 01:41:44 -1496.693612 6.738831 BFGS: 275 01:41:45 -1496.992073 6.766085 BFGS: 276 01:41:45 -1497.301308 6.792421 BFGS: 277 01:41:45 -1497.623857 6.818133 BFGS: 278 01:41:46 -1497.962789 6.842968 BFGS: 279 01:41:47 -1498.321742 6.868768 BFGS: 280 01:41:47 -1498.703961 6.891682 BFGS: 281 01:41:48 -1499.088462 6.912671 BFGS: 282 01:41:48 -1499.473533 6.930751 BFGS: 283 01:41:49 -1499.858769 6.946214 BFGS: 284 01:41:49 -1500.243159 6.958830 BFGS: 285 01:41:49 -1500.625885 6.968802 BFGS: 286 01:41:49 -1501.006460 6.975911 BFGS: 287 01:41:49 -1501.384588 6.980306 BFGS: 288 01:41:50 -1501.760256 6.981863 BFGS: 289 01:41:51 -1502.133774 6.984620 BFGS: 290 01:41:51 -1502.504882 6.981595 BFGS: 291 01:41:52 -1502.873680 6.975226 BFGS: 292 01:41:52 -1503.240735 6.966473 BFGS: 293 01:41:53 -1503.606103 6.955315 BFGS: 294 01:41:54 -1503.970102 6.942019 BFGS: 295 01:41:54 -1504.332439 6.926744 BFGS: 296 01:41:54 -1504.693674 6.909665 BFGS: 297 01:41:54 -1505.053889 6.890987 BFGS: 298 01:41:54 -1505.413153 6.870827 BFGS: 299 01:41:55 -1505.771557 6.849375 BFGS: 300 01:41:55 -1506.129158 6.826735 BFGS: 301 01:41:55 -1506.486057 6.806272 BFGS: 302 01:41:55 -1506.841977 6.781392 BFGS: 303 01:41:56 -1507.197504 6.756203 BFGS: 304 01:41:56 -1507.552357 6.729857 BFGS: 305 01:41:56 -1507.906933 6.703053 BFGS: 306 01:41:56 -1508.259948 6.675269 BFGS: 307 01:41:56 -1508.613259 6.647531 BFGS: 308 01:41:56 -1508.966050 6.618565 BFGS: 309 01:41:56 -1509.317942 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01:58:35 -2302.964767 29.951332 BFGS: 1662 01:58:36 -2303.516240 30.721245 BFGS: 1663 01:58:36 -2304.047396 31.380323 BFGS: 1664 01:58:37 -2304.576508 31.932322 BFGS: 1665 01:58:37 -2305.114669 32.416229 BFGS: 1666 01:58:37 -2305.685537 32.798458 BFGS: 1667 01:58:38 -2306.302678 33.138211 BFGS: 1668 01:58:38 -2306.997355 33.409563 BFGS: 1669 01:58:39 -2307.763023 33.685896 BFGS: 1670 01:58:40 -2308.625759 33.922486 BFGS: 1671 01:58:41 -2309.488255 34.212521 BFGS: 1672 01:58:43 -2310.420705 34.393896 BFGS: 1673 01:58:45 -2311.246896 34.665722 BFGS: 1674 01:58:47 -2312.163927 34.724019 BFGS: 1675 01:58:49 -2312.946727 34.925911 BFGS: 1676 01:58:50 -2313.841735 34.868453 BFGS: 1677 01:58:51 -2314.630240 34.945634 BFGS: 1678 01:58:55 -2315.473712 34.854473 BFGS: 1679 01:58:56 -2316.265232 34.826627 BFGS: 1680 01:58:57 -2317.000777 34.721419 BFGS: 1681 01:58:58 -2317.699974 34.646908 BFGS: 1682 01:58:58 -2318.361541 34.541634 BFGS: 1683 01:58:59 -2318.993137 34.451416 BFGS: 1684 01:58:59 -2319.594744 34.344200 BFGS: 1685 01:58:59 -2320.169823 34.242373 BFGS: 1686 01:59:01 -2320.716417 34.126286 BFGS: 1687 01:59:02 -2321.237725 34.011669 BFGS: 1688 01:59:06 -2321.732512 33.886374 BFGS: 1689 01:59:07 -2322.201250 33.751352 BFGS: 1690 01:59:08 -2322.643867 33.606224 BFGS: 1691 01:59:08 -2323.060832 33.450793 BFGS: 1692 01:59:09 -2323.444641 33.285888 BFGS: 1693 01:59:09 -2323.786195 33.119082 BFGS: 1694 01:59:09 -2324.092190 32.946569 BFGS: 1695 01:59:10 -2324.366644 32.784129 BFGS: 1696 01:59:11 -2324.614957 32.598889 BFGS: 1697 01:59:12 -2324.841187 32.424833 BFGS: 1698 01:59:12 -2325.048485 32.245556 BFGS: 1699 01:59:13 -2325.239420 32.070305 BFGS: 1700 01:59:13 -2325.417334 31.889663 BFGS: 1701 01:59:13 -2325.582906 31.722340 BFGS: 1702 01:59:14 -2325.740170 31.546757 BFGS: 1703 01:59:15 -2325.888604 31.406027 BFGS: 1704 01:59:16 -2326.032027 31.243118 BFGS: 1705 01:59:17 -2326.169158 31.135784 BFGS: 1706 01:59:18 -2326.304721 30.988582 BFGS: 1707 01:59:20 -2326.436064 30.930892 BFGS: 1708 01:59:21 -2326.569296 30.806472 BFGS: 1709 01:59:22 -2326.699274 30.816337 BFGS: 1710 01:59:23 -2326.836544 30.684329 BFGS: 1711 01:59:24 -2326.969916 30.782468 BFGS: 1712 01:59:25 -2327.115987 30.651277 BFGS: 1713 01:59:26 -2327.256196 30.823070 BFGS: 1714 01:59:27 -2327.415593 30.710055 BFGS: 1715 01:59:28 -2327.569466 30.913951 BFGS: 1716 01:59:28 -2327.745984 30.854931 BFGS: 1717 01:59:29 -2327.923268 31.033058 BFGS: 1718 01:59:29 -2328.128527 30.981423 BFGS: 1719 01:59:30 -2328.321601 31.087901 BFGS: 1720 01:59:30 -2328.513396 30.911718 BFGS: 1721 01:59:31 -2328.742435 30.824375 BFGS: 1722 01:59:31 -2328.893889 30.667863 BFGS: 1723 01:59:32 -2329.010327 30.607592 BFGS: 1724 01:59:42 -2329.102983 30.512575 BFGS: 1725 01:59:45 -2329.183895 30.380376 BFGS: 1726 01:59:48 -2329.245860 30.133218 BFGS: 1727 01:59:50 -2329.280300 29.808104 BFGS: 1728 01:59:51 -2329.306967 29.416803 BFGS: 1729 01:59:54 -2329.332228 29.080951 BFGS: 1730 01:59:55 -2329.352615 28.880615 BFGS: 1731 01:59:56 -2329.363803 28.742428 BFGS: 1732 01:59:57 -2329.369549 28.742539 BFGS: 1733 01:59:58 -2329.372480 28.589584 BFGS: 1734 01:59:58 -2329.374129 28.597459 BFGS: 1735 02:00:02 -2329.375476 28.492614 BFGS: 1736 02:00:02 -2329.376221 28.517253 BFGS: 1737 02:00:02 -2329.376729 28.492112 BFGS: 1738 02:00:06 -2329.376951 28.531266 BFGS: 1739 02:00:09 -2329.377081 28.547583 BFGS: 1740 02:00:11 -2329.377145 28.572362 BFGS: 1741 02:00:14 -2329.377198 28.594559 BFGS: 1742 02:00:18 -2329.377219 28.600374 BFGS: 1743 02:00:21 -2329.377235 28.604545 BFGS: 1744 02:00:24 -2329.377241 28.600929 BFGS: 1745 02:00:25 -2329.377248 28.596013 BFGS: 1746 02:00:25 -2329.377249 28.593598 BFGS: 1747 02:00:26 -2329.377251 28.595018 BFGS: 1748 02:00:27 -2329.377252 28.596867 BFGS: 1749 02:00:27 -2329.377252 28.601258 BFGS: 1750 02:00:28 -2329.377252 28.603123 BFGS: 1751 02:00:28 -2329.377253 28.605189 BFGS: 1752 02:00:29 -2329.377253 28.605487 BFGS: 1753 02:00:29 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-2333.002803 28.095236 BFGS: 1777 02:00:46 -2334.943270 27.574706 BFGS: 1778 02:00:46 -2337.423886 27.314602 BFGS: 1779 02:00:50 -2340.503228 27.246666 BFGS: 1780 02:00:50 -2343.905517 26.818907 BFGS: 1781 02:00:51 -2347.500514 26.003133 BFGS: 1782 02:00:52 -2351.274841 24.745792 BFGS: 1783 02:00:53 -2355.185708 22.995195 BFGS: 1784 02:00:53 -2358.894472 20.833876 BFGS: 1785 02:00:54 -2361.768968 18.755996 BFGS: 1786 02:00:55 -2364.095407 16.771147 BFGS: 1787 02:00:56 -2366.040059 14.850037 BFGS: 1788 02:00:58 -2367.671695 13.003865 BFGS: 1789 02:00:58 -2368.971615 11.310289 BFGS: 1790 02:00:59 -2369.928492 9.895917 BFGS: 1791 02:01:00 -2370.669930 8.622909 BFGS: 1792 02:01:01 -2371.178533 7.653131 BFGS: 1793 02:01:01 -2371.601551 6.810882 BFGS: 1794 02:01:03 -2371.791229 6.986496 BFGS: 1795 02:01:03 -2371.945164 7.600699 BFGS: 1796 02:01:04 -2372.030727 7.898746 BFGS: 1797 02:01:04 -2372.063528 7.891996 BFGS: 1798 02:01:07 -2372.176099 8.418944 BFGS: 1799 02:01:08 -2372.332574 9.788443 BFGS: 1800 02:01:10 -2372.696269 12.495643 BFGS: 1801 02:01:11 -2373.308295 15.860587 BFGS: 1802 02:01:12 -2374.030958 16.591579 BFGS: 1803 02:01:13 -2374.783213 15.622830 BFGS: 1804 02:01:14 -2375.459764 13.661677 BFGS: 1805 02:01:17 -2376.053164 11.180308 BFGS: 1806 02:01:20 -2376.551980 8.376103 BFGS: 1807 02:01:20 -2376.944906 5.973258 BFGS: 1808 02:01:22 -2377.222375 5.265327 BFGS: 1809 02:01:22 -2377.374067 4.523497 BFGS: 1810 02:01:23 -2377.409484 4.156185 BFGS: 1811 02:01:24 -2377.423142 4.041386 BFGS: 1812 02:01:26 -2377.436016 3.879828 BFGS: 1813 02:01:27 -2377.438109 3.884473 BFGS: 1814 02:01:28 -2377.442596 3.918985 BFGS: 1815 02:01:29 -2377.447388 3.949798 BFGS: 1816 02:01:30 -2377.463241 4.010864 BFGS: 1817 02:01:31 -2377.497948 4.080298 BFGS: 1818 02:01:32 -2377.572235 4.132443 BFGS: 1819 02:01:33 -2377.686813 4.139525 BFGS: 1820 02:01:34 -2377.847111 4.088244 BFGS: 1821 02:01:36 -2378.060696 3.977319 BFGS: 1822 02:01:37 -2378.325763 3.805688 BFGS: 1823 02:01:38 -2378.646759 3.549651 BFGS: 1824 02:01:38 -2378.979540 3.246087 BFGS: 1825 02:01:39 -2379.275896 2.937647 BFGS: 1826 02:01:40 -2379.543006 2.622709 BFGS: 1827 02:01:41 -2379.781408 2.363074 BFGS: 1828 02:01:42 -2379.990725 2.170698 BFGS: 1829 02:01:42 -2380.170985 1.913402 BFGS: 1830 02:01:43 -2380.321564 1.665344 BFGS: 1831 02:01:44 -2380.440718 1.415220 BFGS: 1832 02:01:45 -2380.527704 1.151746 BFGS: 1833 02:01:46 -2380.581044 0.864407 BFGS: 1834 02:01:46 -2380.599390 0.773214 BFGS: 1835 02:01:47 -2380.599844 0.785707 BFGS: 1836 02:01:48 -2380.600322 0.808487 BFGS: 1837 02:01:49 -2380.600387 0.810828 BFGS: 1838 02:01:50 -2380.600518 0.813404 BFGS: 1839 02:01:51 -2380.600620 0.813263 BFGS: 1840 02:01:51 -2380.601064 0.811073 BFGS: 1841 02:01:53 -2380.601878 0.806887 BFGS: 1842 02:01:57 -2380.604114 0.796739 BFGS: 1843 02:01:57 -2380.609315 0.777705 BFGS: 1844 02:02:00 -2380.622548 0.902212 BFGS: 1845 02:02:01 -2380.654002 1.296457 BFGS: 1846 02:02:02 -2380.687221 1.470573 BFGS: 1847 02:02:03 -2380.723559 1.542519 BFGS: 1848 02:02:03 -2380.761995 1.556288 BFGS: 1849 02:02:03 -2380.801483 1.532171 BFGS: 1850 02:02:04 -2380.841103 1.481607 BFGS: 1851 02:02:06 -2380.880059 1.412105 BFGS: 1852 02:02:10 -2380.917682 1.329018 BFGS: 1853 02:02:12 -2380.953434 1.236307 BFGS: 1854 02:02:13 -2380.987002 1.140058 BFGS: 1855 02:02:14 -2381.017619 1.038217 BFGS: 1856 02:02:14 -2381.045731 0.930812 BFGS: 1857 02:02:15 -2381.070930 0.823243 BFGS: 1858 02:02:17 -2381.093141 0.714657 BFGS: 1859 02:02:18 -2381.112289 0.606223 BFGS: 1860 02:02:19 -2381.128348 0.498168 BFGS: 1861 02:02:20 -2381.141308 0.391016 BFGS: 1862 02:02:25 -2381.151283 0.285045 BFGS: 1863 02:02:28 -2381.158142 0.188295 BFGS: 1864 02:02:30 -2381.162123 0.085273 BFGS: 1865 02:02:31 -2381.163183 0.046748 BFGS: 1866 02:02:32 -2381.163186 0.047091 BFGS: 1867 02:02:33 -2381.163188 0.047832 BFGS: 1868 02:02:34 -2381.163188 0.047885 BFGS: 1869 02:02:35 -2381.163188 0.047967 BFGS: 1870 02:02:35 -2381.163188 0.047950 BFGS: 1871 02:02:36 -2381.163188 0.047908 BFGS: 1872 02:02:40 -2381.163188 0.047881 BFGS: 1873 02:02:44 -2381.163188 0.047827 BFGS: 1874 02:02:44 -2381.163188 0.047759 BFGS: 1875 02:02:45 -2381.163189 0.047651 BFGS: 1876 02:02:47 -2381.163190 0.047487 BFGS: 1877 02:02:48 -2381.163192 0.047228 BFGS: 1878 02:02:48 -2381.163198 0.046820 BFGS: 1879 02:02:49 -2381.163215 0.046167 BFGS: 1880 02:02:50 -2381.163259 0.045121 BFGS: 1881 02:02:50 -2381.163374 0.058627 BFGS: 1882 02:02:51 -2381.163675 0.091392 BFGS: 1883 02:02:51 -2381.164464 0.144630 BFGS: 1884 02:02:52 -2381.165713 0.191894 BFGS: 1885 02:02:53 -2381.167140 0.224300 BFGS: 1886 02:02:53 -2381.168714 0.248507 BFGS: 1887 02:02:54 -2381.170398 0.267742 BFGS: 1888 02:02:55 -2381.172164 0.283720 BFGS: 1889 02:02:56 -2381.173992 0.297430 BFGS: 1890 02:02:56 -2381.175871 0.309491 BFGS: 1891 02:02:57 -2381.177790 0.320312 BFGS: 1892 02:02:58 -2381.179742 0.330176 BFGS: 1893 02:02:59 -2381.181721 0.339286 BFGS: 1894 02:03:01 -2381.183723 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-2381.234062 0.502715 BFGS: 1919 02:03:40 -2381.236181 0.508887 BFGS: 1920 02:03:41 -2381.238300 0.515071 BFGS: 1921 02:03:42 -2381.240419 0.521268 BFGS: 1922 02:03:42 -2381.242538 0.527477 BFGS: 1923 02:03:43 -2381.244657 0.533700 BFGS: 1924 02:03:45 -2381.246776 0.539936 BFGS: 1925 02:03:47 -2381.248895 0.546187 BFGS: 1926 02:03:51 -2381.251014 0.552452 BFGS: 1927 02:03:52 -2381.253132 0.558732 BFGS: 1928 02:03:53 -2381.255250 0.565026 BFGS: 1929 02:03:55 -2381.257368 0.571336 BFGS: 1930 02:03:57 -2381.259485 0.577661 BFGS: 1931 02:03:58 -2381.261603 0.584001 BFGS: 1932 02:03:59 -2381.263719 0.590357 BFGS: 1933 02:03:59 -2381.265835 0.596729 BFGS: 1934 02:04:00 -2381.267951 0.603117 BFGS: 1935 02:04:01 -2381.270066 0.609521 BFGS: 1936 02:04:02 -2381.272180 0.615941 BFGS: 1937 02:04:03 -2381.274294 0.622378 BFGS: 1938 02:04:04 -2381.276407 0.628831 BFGS: 1939 02:04:05 -2381.278520 0.635301 BFGS: 1940 02:04:05 -2381.280632 0.641787 BFGS: 1941 02:04:05 -2381.282743 0.648290 BFGS: 1942 02:04:05 -2381.284853 0.654810 BFGS: 1943 02:04:06 -2381.286962 0.661347 BFGS: 1944 02:04:07 -2381.289070 0.667900 BFGS: 1945 02:04:08 -2381.291177 0.674471 BFGS: 1946 02:04:09 -2381.293284 0.681059 BFGS: 1947 02:04:10 -2381.295389 0.687665 BFGS: 1948 02:04:11 -2381.297493 0.694287 BFGS: 1949 02:04:13 -2381.299596 0.700927 BFGS: 1950 02:04:13 -2381.301698 0.707584 BFGS: 1951 02:04:17 -2381.303799 0.714259 BFGS: 1952 02:04:20 -2381.305898 0.720951 BFGS: 1953 02:04:21 -2381.307997 0.727661 BFGS: 1954 02:04:22 -2381.310093 0.734388 BFGS: 1955 02:04:24 -2381.312189 0.741133 BFGS: 1956 02:04:25 -2381.314283 0.747895 BFGS: 1957 02:04:26 -2381.316376 0.754675 BFGS: 1958 02:04:26 -2381.318467 0.761473 BFGS: 1959 02:04:28 -2381.320557 0.768289 BFGS: 1960 02:04:29 -2381.322645 0.775122 BFGS: 1961 02:04:29 -2381.324732 0.781973 BFGS: 1962 02:04:30 -2381.326817 0.788842 BFGS: 1963 02:04:31 -2381.328900 0.795729 BFGS: 1964 02:04:32 -2381.330981 0.802633 BFGS: 1965 02:04:32 -2381.333061 0.809556 BFGS: 1966 02:04:33 -2381.335139 0.816496 BFGS: 1967 02:04:33 -2381.337215 0.823455 BFGS: 1968 02:04:34 -2381.339290 0.830431 BFGS: 1969 02:04:34 -2381.341362 0.837425 BFGS: 1970 02:04:35 -2381.343433 0.844437 BFGS: 1971 02:04:36 -2381.345501 0.851467 BFGS: 1972 02:04:36 -2381.347567 0.858515 BFGS: 1973 02:04:37 -2381.349632 0.865580 BFGS: 1974 02:04:38 -2381.351694 0.872664 BFGS: 1975 02:04:39 -2381.353754 0.879766 BFGS: 1976 02:04:39 -2381.355812 0.886885 BFGS: 1977 02:04:40 -2381.357868 0.894023 BFGS: 1978 02:04:40 -2381.359921 0.901179 BFGS: 1979 02:04:41 -2381.361972 0.908352 BFGS: 1980 02:04:42 -2381.364021 0.915544 BFGS: 1981 02:04:43 -2381.366067 0.922753 BFGS: 1982 02:04:43 -2381.368111 0.929980 BFGS: 1983 02:04:43 -2381.370153 0.937226 BFGS: 1984 02:04:43 -2381.372192 0.944489 BFGS: 1985 02:04:43 -2381.374228 0.951770 BFGS: 1986 02:04:44 -2381.376262 0.959069 BFGS: 1987 02:04:44 -2381.378293 0.966386 BFGS: 1988 02:04:44 -2381.380322 0.973720 BFGS: 1989 02:04:44 -2381.382348 0.981073 BFGS: 1990 02:04:44 -2381.384371 0.988443 BFGS: 1991 02:04:45 -2381.386391 0.995832 BFGS: 1992 02:04:45 -2381.388409 1.003238 BFGS: 1993 02:04:46 -2381.390424 1.010661 BFGS: 1994 02:04:46 -2381.392435 1.018103 BFGS: 1995 02:04:46 -2381.394444 1.025562 BFGS: 1996 02:04:47 -2381.396450 1.033039 BFGS: 1997 02:04:47 -2381.398453 1.040534 BFGS: 1998 02:04:47 -2381.400453 1.048046 BFGS: 1999 02:04:47 -2381.402450 1.055576 BFGS: 2000 02:04:47 -2381.404536 1.063124 BFGS: 2001 02:04:47 -2381.407106 1.084612 BFGS: 2002 02:04:48 -2381.409512 1.091180 BFGS: 2003 02:04:48 -2381.411888 1.097940 BFGS: 2004 02:04:49 -2381.414253 1.104817 BFGS: 2005 02:04:50 -2381.416614 1.111826 BFGS: 2006 02:04:51 -2381.418972 1.118924 BFGS: 2007 02:04:51 -2381.421328 1.126090 BFGS: 2008 02:04:52 -2381.423682 1.133311 BFGS: 2009 02:04:53 -2381.426035 1.140581 BFGS: 2010 02:04:53 -2381.428386 1.147892 BFGS: 2011 02:04:54 -2381.430735 1.155241 BFGS: 2012 02:04:55 -2381.433083 1.162625 BFGS: 2013 02:04:55 -2381.435429 1.170042 BFGS: 2014 02:04:56 -2381.437772 1.177488 BFGS: 2015 02:04:58 -2381.440114 1.184962 BFGS: 2016 02:04:58 -2381.442454 1.192463 BFGS: 2017 02:04:59 -2381.444791 1.199989 BFGS: 2018 02:05:00 -2381.447126 1.207539 BFGS: 2019 02:05:02 -2381.449458 1.215113 BFGS: 2020 02:05:02 -2381.451788 1.222709 BFGS: 2021 02:05:03 -2381.454116 1.230328 BFGS: 2022 02:05:04 -2381.456440 1.237967 BFGS: 2023 02:05:04 -2381.458762 1.245628 BFGS: 2024 02:05:06 -2381.461082 1.253309 BFGS: 2025 02:05:07 -2381.463398 1.261010 BFGS: 2026 02:05:08 -2381.465711 1.268731 BFGS: 2027 02:05:10 -2381.468022 1.276472 BFGS: 2028 02:05:11 -2381.470330 1.284232 BFGS: 2029 02:05:12 -2381.472634 1.292011 BFGS: 2030 02:05:13 -2381.474936 1.299809 BFGS: 2031 02:05:14 -2381.477234 1.307626 BFGS: 2032 02:05:20 -2381.479544 1.315462 BFGS: 2033 02:05:22 -2381.481954 1.324410 BFGS: 2034 02:05:23 -2381.484360 1.332043 BFGS: 2035 02:05:26 -2381.486763 1.339988 BFGS: 2036 02:05:28 -2381.489164 1.347854 BFGS: 2037 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02:39:03 -2872.612210 1.720015 BFGS: 3592 02:39:04 -2872.783785 1.783401 BFGS: 3593 02:39:04 -2872.933360 1.803426 BFGS: 3594 02:39:05 -2873.069576 1.818154 BFGS: 3595 02:39:06 -2873.194067 1.803239 BFGS: 3596 02:39:07 -2873.309568 1.778125 BFGS: 3597 02:39:08 -2873.415897 1.725702 BFGS: 3598 02:39:08 -2873.513803 1.646554 BFGS: 3599 02:39:10 -2873.604274 1.550349 BFGS: 3600 02:39:12 -2873.684860 1.544020 BFGS: 3601 02:39:13 -2873.758046 1.786574 BFGS: 3602 02:39:16 -2873.823476 2.033134 BFGS: 3603 02:39:19 -2873.883675 2.260552 BFGS: 3604 02:39:21 -2873.940475 2.449176 BFGS: 3605 02:39:22 -2874.001891 2.532981 BFGS: 3606 02:39:26 -2874.062649 2.436458 BFGS: 3607 02:39:28 -2874.128361 2.049188 BFGS: 3608 02:39:29 -2874.164460 1.688297 BFGS: 3609 02:39:31 -2874.178446 1.471364 BFGS: 3610 02:39:32 -2874.189115 1.427734 BFGS: 3611 02:39:33 -2874.210388 1.330099 BFGS: 3612 02:39:34 -2874.246371 1.398949 BFGS: 3613 02:39:36 -2874.280171 1.416314 BFGS: 3614 02:39:38 -2874.312467 1.485995 BFGS: 3615 02:39:38 -2874.343555 1.532006 BFGS: 3616 02:39:39 -2874.373710 1.568150 BFGS: 3617 02:39:39 -2874.402451 1.581763 BFGS: 3618 02:39:39 -2874.429547 1.576502 BFGS: 3619 02:39:41 -2874.455040 1.553349 BFGS: 3620 02:39:42 -2874.479015 1.512221 BFGS: 3621 02:39:45 -2874.501578 1.454263 BFGS: 3622 02:39:51 -2874.522850 1.380498 BFGS: 3623 02:39:52 -2874.542949 1.291989 BFGS: 3624 02:39:53 -2874.562133 1.189595 BFGS: 3625 02:39:54 -2874.579973 1.082045 BFGS: 3626 02:39:55 -2874.596989 0.959974 BFGS: 3627 02:39:56 -2874.613217 0.825958 BFGS: 3628 02:39:57 -2874.628625 0.679175 BFGS: 3629 02:39:59 -2874.643159 0.534956 BFGS: 3630 02:40:04 -2874.656753 0.504033 BFGS: 3631 02:40:06 -2874.668964 0.453479 BFGS: 3632 02:40:07 -2874.678925 0.366254 BFGS: 3633 02:40:08 -2874.684362 0.259092 BFGS: 3634 02:40:09 -2874.687353 0.172553 BFGS: 3635 02:40:13 -2874.689507 0.149219 BFGS: 3636 02:40:14 -2874.690032 0.119230 BFGS: 3637 02:40:15 -2874.690316 0.100643 BFGS: 3638 02:40:15 -2874.690631 0.073636 BFGS: 3639 02:40:20 -2874.690928 0.051682 BFGS: 3640 02:40:24 -2874.691237 0.026442 BFGS: 3641 02:40:25 -2874.691300 0.026037 BFGS: 3642 02:40:26 -2874.691315 0.014233 BFGS: 3643 02:40:27 -2874.691324 0.005823 BFGS: 3644 02:40:28 -2874.691326 0.004484 BFGS: 3645 02:40:30 -2874.691328 0.004644 BFGS: 3646 02:40:32 -2874.691328 0.004491 BFGS: 3647 02:40:33 -2874.691329 0.002962 BFGS: 3648 02:40:33 -2874.691329 0.001494 BFGS: 3649 02:40:34 -2874.691329 0.000531 BFGS: 3650 02:40:36 -2874.691329 0.000532 BFGS: 3651 02:40:36 -2874.691329 0.000313 BFGS: 3652 02:40:37 -2874.691329 0.000155 BFGS: 3653 02:40:38 -2874.691329 0.000065 BFGS: 3654 02:40:39 -2874.691329 0.000053 BFGS: 3655 02:40:40 -2874.691329 0.000043 BFGS: 3656 02:40:41 -2874.691329 0.000026 BFGS: 3657 02:40:43 -2874.691329 0.000012 BFGS: 3658 02:40:46 -2874.691329 0.000007 BFGS: 3659 02:40:47 -2874.691329 0.000004 BFGS: 3660 02:40:47 -2874.691329 0.000002 BFGS: 3661 02:40:48 -2874.691329 0.000001 BFGS: 3662 02:40:50 -2874.691329 0.000000 BFGS: 3663 02:40:50 -2874.691329 0.000000 BFGS: 3664 02:40:53 -2874.691329 0.000000 BFGS: 3665 02:40:59 -2874.691329 0.000000 BFGS: 3666 02:41:03 -2874.691329 0.000000 Minimization converged after 3666 steps. Maximum force component: 1.270439478478911e-08 eV/Angstrom Maximum stress component: 8.345145982556712e-10 eV/Angstrom^3 ==== Minimized structure obtained from ASE ==== symbols = ['O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'O', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si', 'Si'] basis = [[0.00000000e+00 0.00000000e+00 0.00000000e+00] [0.00000000e+00 0.00000000e+00 5.00000000e-01] [5.00000000e-01 5.00000000e-01 0.00000000e+00] [5.00000000e-01 5.00000000e-01 5.00000000e-01] [2.79962515e-30 2.12375656e-01 2.50000000e-01] [1.61447227e-29 7.87624344e-01 7.50000000e-01] [5.00000000e-01 7.12375656e-01 2.50000000e-01] [5.00000000e-01 2.87624344e-01 7.50000000e-01] [2.50000000e-01 2.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 0.00000000e+00] [7.50000000e-01 7.50000000e-01 0.00000000e+00] [2.50000000e-01 2.50000000e-01 5.00000000e-01] [2.50000000e-01 7.50000000e-01 5.00000000e-01] [7.50000000e-01 2.50000000e-01 5.77658899e-30] [0.00000000e+00 5.55783473e-01 6.48656578e-01] [1.32477162e-35 4.44216527e-01 1.48656578e-01] [4.54361027e-37 5.55783473e-01 8.51343422e-01] [0.00000000e+00 4.44216527e-01 3.51343422e-01] [5.00000000e-01 5.57834734e-02 6.48656578e-01] [5.00000000e-01 9.44216527e-01 1.48656578e-01] [5.00000000e-01 5.57834734e-02 8.51343422e-01] [5.00000000e-01 9.44216527e-01 3.51343422e-01] [0.00000000e+00 6.37132194e-01 4.99318280e-01] [1.07521860e-35 3.62867806e-01 9.99318280e-01] [6.69283706e-36 6.37132194e-01 6.81720308e-04] [0.00000000e+00 3.62867806e-01 5.00681720e-01] [5.00000000e-01 1.37132194e-01 4.99318280e-01] [5.00000000e-01 8.62867806e-01 9.99318280e-01] [5.00000000e-01 1.37132194e-01 6.81720308e-04] [5.00000000e-01 8.62867806e-01 5.00681720e-01] [7.29569581e-01 2.75505576e-01 2.50000000e-01] [2.70430419e-01 7.24494424e-01 7.50000000e-01] [2.70430419e-01 2.75505576e-01 2.50000000e-01] [7.29569581e-01 7.24494424e-01 7.50000000e-01] [2.29569581e-01 7.75505576e-01 2.50000000e-01] [7.70430419e-01 2.24494424e-01 7.50000000e-01] [7.70430419e-01 7.75505576e-01 2.50000000e-01] [2.29569581e-01 2.24494424e-01 7.50000000e-01] [5.95670664e-01 5.17605384e-02 3.61863941e-01] [4.04329336e-01 9.48239462e-01 8.61863941e-01] [4.04329336e-01 5.17605384e-02 1.38136059e-01] [5.95670664e-01 9.48239462e-01 6.38136059e-01] [9.56706636e-02 5.51760538e-01 3.61863941e-01] [9.04329336e-01 4.48239462e-01 8.61863941e-01] [9.04329336e-01 5.51760538e-01 1.38136059e-01] [9.56706636e-02 4.48239462e-01 6.38136059e-01] [4.04329336e-01 9.48239462e-01 6.38136059e-01] [5.95670664e-01 5.17605384e-02 1.38136059e-01] [5.95670664e-01 9.48239462e-01 8.61863941e-01] [4.04329336e-01 5.17605384e-02 3.61863941e-01] [9.04329336e-01 4.48239462e-01 6.38136059e-01] [9.56706636e-02 5.51760538e-01 1.38136059e-01] [9.56706636e-02 4.48239462e-01 8.61863941e-01] [9.04329336e-01 5.51760538e-01 3.61863941e-01] [8.99719775e-01 2.94700647e-01 3.56575984e-01] [1.00280225e-01 7.05299353e-01 8.56575984e-01] [1.00280225e-01 2.94700647e-01 1.43424016e-01] [8.99719775e-01 7.05299353e-01 6.43424016e-01] [3.99719775e-01 7.94700647e-01 3.56575984e-01] [6.00280225e-01 2.05299353e-01 8.56575984e-01] [6.00280225e-01 7.94700647e-01 1.43424016e-01] [3.99719775e-01 2.05299353e-01 6.43424016e-01] [1.00280225e-01 7.05299353e-01 6.43424016e-01] [8.99719775e-01 2.94700647e-01 1.43424016e-01] [8.99719775e-01 7.05299353e-01 8.56575984e-01] [1.00280225e-01 2.94700647e-01 3.56575984e-01] [6.00280225e-01 2.05299353e-01 6.43424016e-01] [3.99719775e-01 7.94700647e-01 1.43424016e-01] [3.99719775e-01 2.05299353e-01 8.56575984e-01] [6.00280225e-01 7.94700647e-01 3.56575984e-01] [0.00000000e+00 6.89989010e-01 2.50000000e-01] [2.79665027e-36 3.10010990e-01 7.50000000e-01] [5.00000000e-01 1.89989010e-01 2.50000000e-01] [5.00000000e-01 8.10010990e-01 7.50000000e-01] [2.37938026e-35 8.22453277e-01 4.83832243e-01] [1.41527009e-35 1.77546723e-01 9.83832243e-01] [0.00000000e+00 8.22453277e-01 1.61677568e-02] [0.00000000e+00 1.77546723e-01 5.16167757e-01] [5.00000000e-01 3.22453277e-01 4.83832243e-01] [5.00000000e-01 6.77546723e-01 9.83832243e-01] [5.00000000e-01 3.22453277e-01 1.61677568e-02] [5.00000000e-01 6.77546723e-01 5.16167757e-01] [8.08798140e-01 1.12758468e-01 2.50000000e-01] [1.91201860e-01 8.87241532e-01 7.50000000e-01] [1.91201860e-01 1.12758468e-01 2.50000000e-01] [8.08798140e-01 8.87241532e-01 7.50000000e-01] [3.08798140e-01 6.12758468e-01 2.50000000e-01] [6.91201860e-01 3.87241532e-01 7.50000000e-01] [6.91201860e-01 6.12758468e-01 2.50000000e-01] [3.08798140e-01 3.87241532e-01 7.50000000e-01] [7.45417055e-01 8.16629659e-02 5.86174584e-01] [2.54582945e-01 9.18337034e-01 8.61745838e-02] [2.54582945e-01 8.16629659e-02 9.13825416e-01] [7.45417055e-01 9.18337034e-01 4.13825416e-01] [2.45417055e-01 5.81662966e-01 5.86174584e-01] [7.54582945e-01 4.18337034e-01 8.61745838e-02] [7.54582945e-01 5.81662966e-01 9.13825416e-01] [2.45417055e-01 4.18337034e-01 4.13825416e-01] [2.54582945e-01 9.18337034e-01 4.13825416e-01] [7.45417055e-01 8.16629659e-02 9.13825416e-01] [7.45417055e-01 9.18337034e-01 8.61745838e-02] [2.54582945e-01 8.16629659e-02 5.86174584e-01] [7.54582945e-01 4.18337034e-01 4.13825416e-01] [2.45417055e-01 5.81662966e-01 9.13825416e-01] [2.45417055e-01 4.18337034e-01 8.61745838e-02] [7.54582945e-01 5.81662966e-01 5.86174584e-01]] cellpar = Cell([[6.595346748129739, -2.666812325388448e-35, 0.0], [-1.503087528805257e-35, 10.37281756159295, 0.0], [0.0, 0.0, 6.1256314412925015]]) forces = [[ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 0.00000000e+00 0.00000000e+00 0.00000000e+00] [ 4.16224896e-29 -1.17231218e-08 3.86581693e-29] [-2.08112448e-29 1.17231218e-08 0.00000000e+00] [ 4.16224896e-29 -1.17231218e-08 -3.86581693e-29] [-4.16224896e-29 1.17231218e-08 0.00000000e+00] [ 4.16224896e-29 -1.10466588e-28 1.73961762e-28] [-8.32449793e-29 -1.30923364e-28 3.09265354e-28] [ 4.03217868e-29 2.45481308e-28 -3.28594439e-28] [ 6.24337345e-29 3.92770092e-28 7.73163386e-29] [ 1.89716318e-64 -1.30923364e-28 1.54632677e-28] [-4.16224896e-29 -1.39106074e-28 9.66454233e-29] [-4.16224896e-29 6.54616820e-28 -7.73163386e-29] [-6.24337345e-29 -2.24385258e-28 -2.31949016e-28] [-8.32449793e-29 -2.50195889e-09 -1.27043948e-08] [ 8.32449793e-29 2.50195889e-09 -1.27043948e-08] [ 3.62549826e-45 -2.50195889e-09 1.27043948e-08] [-3.62549826e-45 2.50195889e-09 1.27043948e-08] [-5.46295177e-29 -2.50195889e-09 -1.27043948e-08] [ 5.20281121e-29 2.50195889e-09 -1.27043948e-08] [-5.20281121e-30 -2.50195889e-09 1.27043948e-08] [ 2.08112448e-29 2.50195889e-09 1.27043948e-08] [-6.42428392e-45 4.43340283e-09 2.12689178e-10] [ 6.42428392e-45 -4.43340283e-09 2.12689178e-10] [-6.42428392e-45 4.43340283e-09 -2.12689178e-10] [ 6.42428392e-45 -4.43340283e-09 -2.12689178e-10] [-7.80421681e-30 4.43340283e-09 2.12689178e-10] [ 5.20281121e-30 -4.43340283e-09 2.12689178e-10] [-6.42428392e-45 4.43340283e-09 -2.12689178e-10] [ 5.20281121e-30 -4.43340283e-09 -2.12689178e-10] [-5.13199830e-11 1.46522844e-09 0.00000000e+00] [ 5.13199830e-11 -1.46522844e-09 0.00000000e+00] [ 5.13199830e-11 1.46522844e-09 0.00000000e+00] [-5.13199830e-11 -1.46522844e-09 0.00000000e+00] [-5.13199830e-11 1.46522844e-09 0.00000000e+00] [ 5.13199830e-11 -1.46522844e-09 0.00000000e+00] [ 5.13199830e-11 1.46522844e-09 0.00000000e+00] [-5.13199830e-11 -1.46522844e-09 0.00000000e+00] [ 7.83257048e-09 -2.74717716e-09 5.82871335e-09] [-7.83257048e-09 2.74717716e-09 5.82871335e-09] [-7.83257048e-09 -2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 -2.74717716e-09 5.82871335e-09] [-7.83257048e-09 2.74717716e-09 5.82871335e-09] [-7.83257048e-09 -2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 2.74717716e-09 -5.82871335e-09] [-7.83257048e-09 2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 -2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 2.74717716e-09 5.82871335e-09] [-7.83257048e-09 -2.74717716e-09 5.82871335e-09] [-7.83257048e-09 2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 -2.74717716e-09 -5.82871335e-09] [ 7.83257048e-09 2.74717716e-09 5.82871335e-09] [-7.83257048e-09 -2.74717716e-09 5.82871335e-09] [-4.53389729e-09 3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 -3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 -3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 -3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 -3.33355666e-09 -5.35303689e-09] [ 4.53389729e-09 -3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 -3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 -3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 3.33355666e-09 -5.35303689e-09] [-4.53389729e-09 -3.33355666e-09 5.35303689e-09] [ 4.53389729e-09 3.33355666e-09 5.35303689e-09] [-1.54699092e-44 1.06757952e-08 0.00000000e+00] [ 1.54699092e-44 -1.06757952e-08 1.11142237e-28] [-1.54699092e-44 1.06757952e-08 0.00000000e+00] [ 1.54699092e-44 -1.06757952e-08 -9.66454233e-30] [ 2.08112448e-29 -2.12879850e-09 -2.85194547e-09] [ 3.12168672e-29 2.12879850e-09 -2.85194547e-09] [-2.08112448e-29 -2.12879850e-09 2.85194547e-09] [ 5.20281121e-29 2.12879850e-09 2.85194547e-09] [ 3.08476501e-45 -2.12879850e-09 -2.85194547e-09] [-3.08476501e-45 2.12879850e-09 -2.85194547e-09] [ 3.08476501e-45 -2.12879850e-09 2.85194547e-09] [ 8.32449793e-29 2.12879850e-09 2.85194547e-09] [ 5.40480181e-09 1.73766385e-09 0.00000000e+00] [-5.40480181e-09 -1.73766385e-09 0.00000000e+00] [-5.40480181e-09 1.73766385e-09 0.00000000e+00] [ 5.40480181e-09 -1.73766385e-09 0.00000000e+00] [ 5.40480181e-09 1.73766385e-09 0.00000000e+00] [-5.40480181e-09 -1.73766385e-09 0.00000000e+00] [-5.40480181e-09 1.73766385e-09 0.00000000e+00] [ 5.40480181e-09 -1.73766385e-09 0.00000000e+00] [ 4.02676719e-11 9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 -9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 -9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 -9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 -9.41075290e-09 2.28806867e-09] [-4.02676719e-11 -9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 -9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 -9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 9.41075290e-09 2.28806867e-09] [ 4.02676719e-11 -9.41075290e-09 -2.28806867e-09] [-4.02676719e-11 9.41075290e-09 -2.28806867e-09]] stress = [-2.48475221e-10 -3.25949186e-10 -8.34514598e-10 0.00000000e+00 0.00000000e+00 -1.84495613e-31] energy per atom = -26.61751230536588 =============================================== Parameter sets [0] relaxed to duplicate structures, attempting to write only one of them. Successfully added property instance for parameter set 0